GENERAL INFO

Title: 000102753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -580.868912371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2944 -0.0937 -1.7157 2.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7424 -77.2184 -84.9427 -2.0101 7.9066 -1.7043

JOB |

Energies

Energy Value Units
SCF Done: -580.868852295 Eh
Zero-point correction 0.291179 Eh
Thermal correction to Energy 0.305023 Eh
Thermal correction to Enthalpy 0.305967 Eh
Thermal correction to Gibbs Free Energy 0.250199 Eh
Sum of electronic and zero-point Energies -580.577673 Eh
Sum of electronic and thermal Energies -580.563829 Eh
Sum of electronic and thermal Enthalpies -580.562885 Eh
Sum of electronic and thermal Free Energies -580.618653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2940 0.2230 -1.7042 2.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5434 -77.8151 -84.6384 -1.3307 -8.2273 2.0886

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